Chlorine in PDB 3u1t: Haloalkane Dehalogenase, Dmma, of Marine Microbial Origin

All present enzymatic activity of Haloalkane Dehalogenase, Dmma, of Marine Microbial Origin:
3.8.1.5;

The structure of Haloalkane Dehalogenase, Dmma, of Marine Microbial Origin, PDB code: 3u1t was solved by J.J.Gehret, J.L.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	86.39 / 2.20
Space group	P 62
Cell size a, b, c (Å), α, β, γ (°)	99.784, 99.784, 122.004, 90.00, 90.00, 120.00
R / Rfree (%)	13.9 / 17.7

The binding sites of Chlorine atom in the Haloalkane Dehalogenase, Dmma, of Marine Microbial Origin (pdb code 3u1t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Haloalkane Dehalogenase, Dmma, of Marine Microbial Origin, PDB code: 3u1t:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Haloalkane Dehalogenase, Dmma, of Marine Microbial Origin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Haloalkane Dehalogenase, Dmma, of Marine Microbial Origin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:24.7 occ:1.00 O A:HOH620 3.2 18.4 1.0 O A:HOH465 3.2 42.5 1.0 N A:HIS323 3.3 16.9 1.0 O B:HOH519 3.4 36.9 1.0 CA A:HIS321 3.5 15.9 1.0 C A:HIS321 3.5 15.5 1.0 CB A:HIS323 3.5 18.3 1.0 N A:LEU324 3.6 17.5 1.0 N A:PRO322 3.7 15.7 1.0 CA A:HIS323 3.8 17.8 1.0 CD A:PRO322 3.9 16.3 1.0 CD2 A:HIS323 3.9 21.7 1.0 O A:HIS321 3.9 16.0 1.0 CG A:HIS323 4.0 20.6 1.0 CB A:HIS321 4.0 15.5 1.0 CG A:LEU324 4.1 20.3 1.0 C A:HIS323 4.2 17.5 1.0 C A:PRO322 4.3 16.1 1.0 O A:ASP320 4.4 17.2 1.0 CD2 A:LEU324 4.5 22.9 1.0 ND1 A:HIS321 4.5 14.9 1.0 CG A:PRO322 4.5 15.9 1.0 CA A:PRO322 4.6 15.7 1.0 CB A:LEU324 4.6 18.0 1.0 N A:HIS321 4.7 16.3 1.0 CA A:LEU324 4.7 17.9 1.0 CG A:HIS321 4.7 15.2 1.0 C A:ASP320 5.0 17.2 1.0

Chlorine binding site 2 out of 4 in the Haloalkane Dehalogenase, Dmma, of Marine Microbial Origin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Haloalkane Dehalogenase, Dmma, of Marine Microbial Origin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl350 b:38.7 occ:1.00 O A:HOH621 3.1 33.6 1.0 NE1 A:TRP145 3.3 15.2 1.0 N A:PRO249 3.5 16.1 1.0 ND2 A:ASN78 3.5 13.6 1.0 CZ A:PHE210 3.7 18.0 1.0 CA A:PRO249 3.7 16.4 1.0 C A:TRP248 3.7 15.9 1.0 CD A:PRO249 3.7 15.8 1.0 CD1 A:TRP145 3.8 15.2 1.0 CB A:TRP248 3.8 15.3 1.0 CB A:ASN78 3.9 15.4 1.0 O A:TRP248 4.0 16.4 1.0 CE1 A:PHE210 4.1 18.1 1.0 CB A:PRO249 4.2 16.5 1.0 CG A:ASN78 4.2 15.6 1.0 CG2 A:VAL252 4.4 16.7 1.0 CA A:TRP248 4.4 16.1 1.0 CE1 A:PHE191 4.5 21.4 1.0 CE2 A:TRP145 4.6 15.5 1.0 CE2 A:PHE210 4.6 18.2 1.0 CG A:PRO249 4.6 16.3 1.0 CZ A:PHE191 4.7 22.7 1.0 OD2 A:ASP144 4.7 20.3 1.0 CG A:TRP248 4.9 16.1 1.0 OD1 A:ASP144 4.9 22.8 1.0 O A:HOH498 5.0 52.3 1.0

Chlorine binding site 3 out of 4 in the Haloalkane Dehalogenase, Dmma, of Marine Microbial Origin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Haloalkane Dehalogenase, Dmma, of Marine Microbial Origin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:22.4 occ:1.00 O B:HOH502 3.1 25.7 1.0 O A:HOH485 3.2 33.2 1.0 N B:HIS323 3.2 18.0 1.0 O B:HOH457 3.3 30.1 1.0 CA B:HIS321 3.4 18.1 1.0 C B:HIS321 3.4 17.4 1.0 N B:LEU324 3.5 18.7 1.0 CB B:HIS323 3.5 20.0 1.0 N B:PRO322 3.6 17.3 1.0 CA B:HIS323 3.7 18.9 1.0 CD B:PRO322 3.8 17.9 1.0 CD2 B:HIS323 3.8 22.9 1.0 O B:HIS321 3.9 17.7 1.0 CG B:HIS323 4.0 22.2 1.0 C B:HIS323 4.1 18.5 1.0 CB B:HIS321 4.1 17.7 1.0 CG B:LEU324 4.1 22.5 1.0 C B:PRO322 4.2 17.3 1.0 CD2 B:LEU324 4.3 24.9 1.0 O B:ASP320 4.4 19.7 1.0 CA B:PRO322 4.5 17.1 1.0 CG B:PRO322 4.5 17.9 1.0 ND1 B:HIS321 4.5 18.5 1.0 CB B:LEU324 4.6 18.8 1.0 N B:HIS321 4.6 17.9 1.0 CA B:LEU324 4.6 18.7 1.0 CG B:HIS321 4.8 18.5 1.0 CE2 A:PHE309 4.9 17.5 1.0 C B:ASP320 4.9 18.5 1.0

Chlorine binding site 4 out of 4 in the Haloalkane Dehalogenase, Dmma, of Marine Microbial Origin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Haloalkane Dehalogenase, Dmma, of Marine Microbial Origin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl351 b:44.0 occ:1.00 O B:HOH407 2.9 42.8 1.0 NE1 B:TRP145 3.3 20.6 1.0 N B:PRO249 3.3 20.6 1.0 CA B:PRO249 3.5 21.1 1.0 C B:TRP248 3.5 21.0 1.0 CD B:PRO249 3.7 19.9 1.0 CD1 B:TRP145 3.7 18.7 1.0 O B:TRP248 3.7 21.4 1.0 ND2 B:ASN78 3.8 18.8 1.0 CB B:TRP248 3.8 19.2 1.0 CB B:PRO249 3.9 20.7 1.0 CB B:ASN78 4.0 18.3 1.0 CE2 B:PHE191 4.1 42.8 1.0 CZ B:PHE210 4.2 15.6 1.0 CG2 B:VAL252 4.3 22.9 1.0 CA B:TRP248 4.3 20.7 1.0 CE2 B:PHE210 4.4 17.0 1.0 CG B:ASN78 4.4 19.2 1.0 CG B:PRO249 4.4 20.1 1.0 CE2 B:TRP145 4.5 19.8 1.0 CZ B:PHE191 4.5 48.0 1.0 OD2 B:ASP144 4.6 19.0 1.0 O6 B:MLI350 4.6 59.7 1.0 OD1 B:ASP144 4.8 21.9 1.0 C B:PRO249 4.9 22.1 1.0 CG B:TRP248 4.9 18.2 1.0

J.J.Gehret, L.Gu, T.W.Geders, W.C.Brown, L.Gerwick, W.H.Gerwick, D.H.Sherman, J.L.Smith. Structure and Activity of Dmma, A Marine Haloalkane Dehalogenase. Protein Sci. V. 21 239 2012.
ISSN: ISSN 0961-8368
PubMed: 22124946
DOI: 10.1002/PRO.2009